Tc-43/SAMTOR_Novel_Target_Designs_GA-II
SAMTOR — SAM-competitive de novo designs (Technetium GA-II) 196 small molecules across two generations, generated de novo by the Technetium TC-43.ai engine (GA-II) and conditioned on the S-adenosylmethionine (SAM) pocket of human SAMTOR. Each molecule was constructed against this pocket rather than selected from a compound library — docking (AutoDock Vina) came afterwards, to place and score the generated molecules in the site. With no approved drug, clinical candidate or… See the full description on the dataset page: https://huggingface.co/datasets/Tc-43/SAMTOR_Novel_Target_Designs_GA-II.
Drop the virtual-screening tag
Add pocket-conditioned de novo design keywords to the dataset tags
Lead the card with how the molecules were made
Enrich card metadata: keyword tags, pretty_name, task_categories, dataset-viewer config
expand tags for discoverability; add synthetic-data / AI-ML tagging
Add GA-II batch 2 (96 quinoline-core designs): 196 designs total, batch/central_heterocycle columns, sa_score; card updated with cross-generation comparison
SAMTOR GA-II: 100 SAM-competitive de novo designs, docked complexes, interactions and ADME
initial commit